1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C20H21F3IN5O2 — CID 111599317

IUPAC1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(-n2ccc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)n2)cc1.I
InChIInChI=1S/C20H20F3N5O2.HI/c1-29-17-8-4-16(5-9-17)28-11-10-15(27-28)13-26-19(24)25-12-14-2-6-18(7-3-14)30-20(21,22)23;/h2-11H,12-13H2,1H3,(H3,24,25,26);1H
InChIKeyVOJFVAUSYJIIND-UHFFFAOYSA-N
MW547.32 g/mol
LogP4.00
Rot. Bonds7

About 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599317) has the molecular formula C20H21F3IN5O2 and a molecular weight of 547.32 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111599317
Molecular FormulaC20H21F3IN5O2
Molecular Weight547.32 g/mol
Exact Mass547.07
IUPAC Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(-n2ccc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)n2)cc1.I
InChIInChI=1S/C20H20F3N5O2.HI/c1-29-17-8-4-16(5-9-17)28-11-10-15(27-28)13-26-19(24)25-12-14-2-6-18(7-3-14)30-20(21,22)23;/h2-11H,12-13H2,1H3,(H3,24,25,26);1H
InChIKeyVOJFVAUSYJIIND-UHFFFAOYSA-N
XLogP4.00
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.32
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599043
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420771
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111813942
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597794
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 110917611
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599317) is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is COc1ccc(-n2ccc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)n2)cc1.I.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VOJFVAUSYJIIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2.HI/c1-29-17-8-4-16(5-9-17)28-11-10-15(27-28)13-26-19(24)25-12-14-2-6-18(7-3-14)30-20(21,22)23;/h2-11H,12-13H2,1H3,(H3,24,25,26);1H.
What are the key properties of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 547.32 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).